 
data_argentoc 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Ag Fe2 S3' 
_chemical_formula_weight          315.75 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ag'  'Ag'  -0.8971   1.1015 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y+1/2, z+1/2' 
 '-x, -y, -z' 
 'x-1/2, y-1/2, -z-1/2' 
 
_cell_length_a                    6.6902(2) 
_cell_length_b                    11.4497(4) 
_cell_length_c                    6.4525(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.2420(8) 
_cell_volume                      494.26(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     4.243 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              588 
_exptl_absorpt_coefficient_mu     10.793 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             8409 
_diffrn_reflns_av_R_equivalents   0.0308 
_diffrn_reflns_av_sigmaI/netI     0.0276 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        5 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -10 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          3.52 
_diffrn_reflns_theta_max          35.09 
_reflns_number_total              2144 
_reflns_number_gt                 1652 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0235P)²+0.5759P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0044(3) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          2144 
_refine_ls_number_parameters      56 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0421 
_refine_ls_R_factor_gt            0.0290 
_refine_ls_wR_factor_ref          0.0657 
_refine_ls_wR_factor_gt           0.0610 
_refine_ls_goodness_of_fit_ref    1.064 
_refine_ls_restrained_S_all       1.064 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Ag Ag 0.33197(4) 0.16461(2) 0.38491(4) 0.03363(9) Uani 1 1 d . . . 
Fe1 Fe 0.83066(5) 0.32887(3) 0.37493(6) 0.01577(8) Uani 1 1 d . . . 
Fe2 Fe 0.32872(5) 0.49989(3) 0.37518(6) 0.01541(9) Uani 1 1 d . . . 
S1 S 0.14775(10) 0.34665(6) 0.27103(12) 0.02044(14) Uani 1 1 d . . . 
S2 S 0.64979(9) 0.48920(6) 0.26747(11) 0.01736(13) Uani 1 1 d . . . 
S3 S 0.68393(10) 0.17049(5) 0.23119(11) 0.01740(13) Uani 1 1 d . . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Ag 0.03126(14) 0.03512(15) 0.03450(15) -0.00402(10) 0.00033(10) -0.00342(10) 
Fe1 0.01455(16) 0.01421(17) 0.01855(19) -0.00187(13) 0.00037(14) -0.00076(12) 
Fe2 0.01308(16) 0.01479(17) 0.01836(19) -0.00048(13) -0.00095(13) -0.00066(12) 
S1 0.0154(3) 0.0198(3) 0.0261(3) -0.0041(2) 0.0018(2) -0.0045(2) 
S2 0.0147(3) 0.0190(3) 0.0184(3) 0.0023(2) 0.0015(2) 0.0015(2) 
S3 0.0180(3) 0.0156(3) 0.0186(3) -0.0039(2) 0.0009(2) -0.0014(2) 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ag S1 2.4985(8) 2 ? 
Ag S1 2.5348(8) . ? 
Ag S2 2.5427(7) 4_556 ? 
Ag S3 2.5557(7) . ? 
Fe1 S1 2.2333(8) 1_655 ? 
Fe1 S3 2.2577(7) . ? 
Fe1 S3 2.3008(8) 2_655 ? 
Fe1 S2 2.3095(8) . ? 
Fe1 Fe2 2.7566(5) 3_666 ? 
Fe2 S1 2.2311(8) . ? 
Fe2 S2 2.2615(7) . ? 
Fe2 S3 2.2894(8) 4_566 ? 
Fe2 S2 2.3136(8) 3_666 ? 
Fe2 Fe1 2.7566(5) 3_666 ? 
Fe2 Fe2 2.8012(7) 3_666 ? 
S1 Fe1 2.2334(8) 1_455 ? 
S1 Ag 2.4985(8) 2_554 ? 
S2 Fe2 2.3136(8) 3_666 ? 
S2 Ag 2.5427(7) 4_666 ? 
S3 Fe2 2.2894(8) 4_656 ? 
S3 Fe1 2.3008(8) 2_654 ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
S1 Ag S1 110.99(2) 2 . ? 
S1 Ag S2 111.76(2) 2 4_556 ? 
S1 Ag S2 107.72(2) . 4_556 ? 
S1 Ag S3 109.76(2) 2 . ? 
S1 Ag S3 108.48(2) . . ? 
S2 Ag S3 108.01(2) 4_556 . ? 
S1 Fe1 S3 111.07(3) 1_655 . ? 
S1 Fe1 S3 109.87(3) 1_655 2_655 ? 
S3 Fe1 S3 113.25(2) . 2_655 ? 
S1 Fe1 S2 109.76(3) 1_655 . ? 
S3 Fe1 S2 106.71(3) . . ? 
S3 Fe1 S2 105.97(3) 2_655 . ? 
S1 Fe1 Fe2 118.74(2) 1_655 3_666 ? 
S3 Fe1 Fe2 130.05(2) . 3_666 ? 
S3 Fe1 Fe2 52.90(2) 2_655 3_666 ? 
S2 Fe1 Fe2 53.47(2) . 3_666 ? 
S1 Fe2 S2 112.17(3) . . ? 
S1 Fe2 S3 110.52(3) . 4_566 ? 
S2 Fe2 S3 111.07(3) . 4_566 ? 
S1 Fe2 S2 112.09(3) . 3_666 ? 
S2 Fe2 S2 104.50(3) . 3_666 ? 
S3 Fe2 S2 106.21(3) 4_566 3_666 ? 
S1 Fe2 Fe1 121.69(2) . 3_666 ? 
S2 Fe2 Fe1 126.06(2) . 3_666 ? 
S3 Fe2 Fe1 53.28(2) 4_566 3_666 ? 
S2 Fe2 Fe1 53.33(2) 3_666 3_666 ? 
S1 Fe2 Fe2 127.97(3) . 3_666 ? 
S2 Fe2 Fe2 53.09(2) . 3_666 ? 
S3 Fe2 Fe2 121.38(3) 4_566 3_666 ? 
S2 Fe2 Fe2 51.41(2) 3_666 3_666 ? 
Fe1 Fe2 Fe2 88.963(19) 3_666 3_666 ? 
Fe2 S1 Fe1 119.56(3) . 1_455 ? 
Fe2 S1 Ag 108.15(3) . 2_554 ? 
Fe1 S1 Ag 110.27(3) 1_455 2_554 ? 
Fe2 S1 Ag 107.17(3) . . ? 
Fe1 S1 Ag 107.64(3) 1_455 . ? 
Ag S1 Ag 102.71(3) 2_554 . ? 
Fe2 S2 Fe1 116.85(3) . . ? 
Fe2 S2 Fe2 75.50(3) . 3_666 ? 
Fe1 S2 Fe2 73.20(2) . 3_666 ? 
Fe2 S2 Ag 121.89(3) . 4_666 ? 
Fe1 S2 Ag 119.54(3) . 4_666 ? 
Fe2 S2 Ag 108.26(3) 3_666 4_666 ? 
Fe1 S3 Fe2 128.64(3) . 4_656 ? 
Fe1 S3 Fe1 115.23(3) . 2_654 ? 
Fe2 S3 Fe1 73.82(2) 4_656 2_654 ? 
Fe1 S3 Ag 105.02(3) . . ? 
Fe2 S3 Ag 119.14(3) 4_656 . ? 
Fe1 S3 Ag 110.41(3) 2_654 . ? 
 
_diffrn_measured_fraction_theta_max    0.978 
_diffrn_reflns_theta_full              35.09 
_diffrn_measured_fraction_theta_full   0.978 
_refine_diff_density_max    1.476 
_refine_diff_density_min   -1.614 
_refine_diff_density_rms    0.174 
